# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2441063'
loop_
_audit_author_name
_audit_author_address
'Sunil Varughese'
;CSIR National Institute for Interdisciplinary Science and Technology
India
;
_audit_update_record             
;
2025-04-04 deposited with the CCDC.	2026-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H22 Br N3'
_chemical_formula_weight         492.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   12.5521(3)
_cell_length_b                   11.6842(3)
_cell_length_c                   31.6373(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4639.97(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9813
_cell_measurement_theta_min      4.50
_cell_measurement_theta_max      68.33

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_F_000             2016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.052
_exptl_absorpt_coefficient_mu    2.576
_shelx_estimated_absorpt_T_min   0.679
_shelx_estimated_absorpt_T_max   0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6096
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            103545
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.793
_diffrn_reflns_theta_max         68.553
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4259
_reflns_number_gt                3240
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3(Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 2012)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0629P)²+5.9031P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00055(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4259
_refine_ls_number_parameters     302
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1569
_refine_ls_wR_factor_gt          0.1324
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2651(3) 0.2547(4) 0.76251(12) 0.0708(11) Uani 1 1 d . . . . .
C2 C 0.3560(3) 0.2266(3) 0.74008(12) 0.0695(10) Uani 1 1 d . . . . .
H2 H 0.392893 0.159602 0.746225 0.083 Uiso 1 1 calc R U . . .
C3 C 0.3916(3) 0.2986(3) 0.70853(11) 0.0600(8) Uani 1 1 d . . . . .
H3 H 0.452933 0.280282 0.693529 0.072 Uiso 1 1 calc R U . . .
C4 C 0.3362(3) 0.3986(3) 0.69900(10) 0.0534(8) Uani 1 1 d . . . . .
C5 C 0.2439(3) 0.4228(3) 0.72148(12) 0.0684(10) Uani 1 1 d . . . . .
H5 H 0.205260 0.488458 0.715051 0.082 Uiso 1 1 calc R U . . .
C6 C 0.2084(3) 0.3509(4) 0.75332(14) 0.0771(11) Uani 1 1 d . . . . .
H6 H 0.146634 0.368132 0.768237 0.092 Uiso 1 1 calc R U . . .
C7 C 0.3758(2) 0.4792(3) 0.66713(10) 0.0495(7) Uani 1 1 d . . . . .
C8 C 0.3221(3) 0.5882(3) 0.65439(10) 0.0524(7) Uani 1 1 d . . . . .
H8A H 0.318756 0.641643 0.677807 0.063 Uiso 1 1 calc R U . . .
H8B H 0.250513 0.573906 0.644087 0.063 Uiso 1 1 calc R U . . .
C9 C 0.3956(2) 0.6341(2) 0.61838(9) 0.0463(7) Uani 1 1 d . . . . .
C10 C 0.3397(2) 0.6193(2) 0.57616(10) 0.0484(7) Uani 1 1 d . . . . .
C11 C 0.2369(3) 0.6639(2) 0.56515(10) 0.0477(7) Uani 1 1 d . . . . .
C12 C 0.1631(3) 0.7362(3) 0.58497(11) 0.0544(8) Uani 1 1 d . . . . .
H12 H 0.178992 0.769597 0.610907 0.065 Uiso 1 1 calc R U . . .
C13 C 0.0666(3) 0.7574(3) 0.56550(12) 0.0622(9) Uani 1 1 d . . . . .
H13 H 0.017041 0.804370 0.578806 0.075 Uiso 1 1 calc R U . . .
C14 C 0.0421(3) 0.7099(3) 0.52636(12) 0.0672(10) Uani 1 1 d . . . . .
H14 H -0.023119 0.726382 0.513838 0.081 Uiso 1 1 calc R U . . .
C15 C 0.1126(3) 0.6392(3) 0.50589(12) 0.0650(9) Uani 1 1 d . . . . .
H15 H 0.095914 0.606907 0.479856 0.078 Uiso 1 1 calc R U . . .
C16 C 0.2101(3) 0.6175(3) 0.52545(10) 0.0560(8) Uani 1 1 d . . . . .
C17 C 0.3707(3) 0.5509(3) 0.54364(11) 0.0606(8) Uani 1 1 d . . . . .
H17 H 0.434433 0.510482 0.542502 0.073 Uiso 1 1 calc R U . . .
C18 C 0.4310(2) 0.7569(3) 0.62774(10) 0.0467(7) Uani 1 1 d . . . . .
C19 C 0.4097(2) 0.8472(3) 0.60066(11) 0.0543(8) Uani 1 1 d . . . . .
H19 H 0.375035 0.833538 0.575181 0.065 Uiso 1 1 calc R U . . .
C20 C 0.4396(3) 0.9576(3) 0.61113(13) 0.0631(9) Uani 1 1 d . . . . .
H20 H 0.425337 1.017527 0.592619 0.076 Uiso 1 1 calc R U . . .
C21 C 0.4903(3) 0.9791(3) 0.64874(14) 0.0683(10) Uani 1 1 d . . . . .
H21 H 0.508548 1.053713 0.655931 0.082 Uiso 1 1 calc R U . . .
C22 C 0.5143(3) 0.8909(3) 0.67583(13) 0.0714(10) Uani 1 1 d . . . . .
H22 H 0.549898 0.905305 0.701045 0.086 Uiso 1 1 calc R U . . .
C23 C 0.4848(3) 0.7800(3) 0.66524(12) 0.0620(9) Uani 1 1 d . . . . .
H23 H 0.501310 0.720245 0.683500 0.074 Uiso 1 1 calc R U . . .
C24 C 0.5888(2) 0.5581(2) 0.60448(9) 0.0459(7) Uani 1 1 d . . . . .
C25 C 0.6634(2) 0.4733(3) 0.61375(10) 0.0510(7) Uani 1 1 d . . . . .
H25 H 0.643451 0.410121 0.629793 0.061 Uiso 1 1 calc R U . . .
C26 C 0.7663(3) 0.4825(3) 0.59931(11) 0.0572(8) Uani 1 1 d . . . . .
H26 H 0.815136 0.425077 0.605629 0.069 Uiso 1 1 calc R U . . .
C27 C 0.7983(3) 0.5748(3) 0.57574(12) 0.0609(8) Uani 1 1 d . . . . .
H27 H 0.868914 0.582161 0.567253 0.073 Uiso 1 1 calc R U . . .
C28 C 0.7240(3) 0.6564(3) 0.56485(12) 0.0596(9) Uani 1 1 d . . . . .
H28 H 0.744361 0.718250 0.548189 0.071 Uiso 1 1 calc R U . . .
C29 C 0.6192(3) 0.6476(3) 0.57842(10) 0.0545(8) Uani 1 1 d . . . . .
H29 H 0.569295 0.701833 0.570004 0.065 Uiso 1 1 calc R U . . .
N1 N 0.4863(2) 0.5513(2) 0.62185(8) 0.0513(6) Uani 1 1 d . . . . .
N2 N 0.4663(2) 0.4635(2) 0.64926(8) 0.0506(6) Uani 1 1 d . . . . .
N3 N 0.2941(3) 0.5505(3) 0.51282(10) 0.0685(8) Uani 1 1 d . . . . .
H3N H 0.293(3) 0.509(4) 0.4898(14) 0.082 Uiso 1 1 d . U . . .
Br1 Br 0.22178(5) 0.15918(5) 0.80772(2) 0.1100(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.362(6) . ?
C1 C2 1.383(6) . ?
C1 Br1 1.894(3) . ?
C2 C3 1.380(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.392(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(5) . ?
C4 C7 1.467(4) . ?
C5 C6 1.385(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 N2 1.282(4) . ?
C7 C8 1.496(4) . ?
C8 C9 1.561(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N1 1.498(4) . ?
C9 C10 1.519(4) . ?
C9 C18 1.530(4) . ?
C10 C17 1.359(5) . ?
C10 C11 1.435(4) . ?
C11 C12 1.402(4) . ?
C11 C16 1.409(5) . ?
C12 C13 1.382(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.391(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.373(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.394(5) . ?
C15 H15 0.9300 . ?
C16 N3 1.373(5) . ?
C17 N3 1.370(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.385(4) . ?
C18 C23 1.392(5) . ?
C19 C20 1.384(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.372(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.373(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.388(5) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C29 1.385(4) . ?
C24 C25 1.395(4) . ?
C24 N1 1.401(4) . ?
C25 C26 1.374(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.371(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.378(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.388(5) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
N1 N2 1.367(3) . ?
N3 H3N 0.87(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 121.2(3) . . ?
C6 C1 Br1 119.8(3) . . ?
C2 C1 Br1 119.0(3) . . ?
C3 C2 C1 119.5(4) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 120.5(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 118.5(3) . . ?
C5 C4 C7 120.3(3) . . ?
C3 C4 C7 121.2(3) . . ?
C6 C5 C4 121.1(4) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C1 C6 C5 119.2(4) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
N2 C7 C4 120.7(3) . . ?
N2 C7 C8 113.8(3) . . ?
C4 C7 C8 125.4(3) . . ?
C7 C8 C9 102.9(2) . . ?
C7 C8 H8A 111.2 . . ?
C9 C8 H8A 111.2 . . ?
C7 C8 H8B 111.2 . . ?
C9 C8 H8B 111.2 . . ?
H8A C8 H8B 109.1 . . ?
N1 C9 C10 110.0(2) . . ?
N1 C9 C18 111.8(2) . . ?
C10 C9 C18 114.3(2) . . ?
N1 C9 C8 100.0(2) . . ?
C10 C9 C8 109.2(2) . . ?
C18 C9 C8 110.6(3) . . ?
C17 C10 C11 106.7(3) . . ?
C17 C10 C9 126.9(3) . . ?
C11 C10 C9 126.0(3) . . ?
C12 C11 C16 118.2(3) . . ?
C12 C11 C10 134.8(3) . . ?
C16 C11 C10 107.0(3) . . ?
C13 C12 C11 119.2(3) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 121.3(3) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 121.2(3) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 117.7(3) . . ?
C14 C15 H15 121.1 . . ?
C16 C15 H15 121.1 . . ?
N3 C16 C15 130.4(3) . . ?
N3 C16 C11 107.2(3) . . ?
C15 C16 C11 122.4(3) . . ?
C10 C17 N3 109.9(3) . . ?
C10 C17 H17 125.0 . . ?
N3 C17 H17 125.0 . . ?
C19 C18 C23 118.2(3) . . ?
C19 C18 C9 122.6(3) . . ?
C23 C18 C9 119.2(3) . . ?
C20 C19 C18 120.7(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 C19 120.2(3) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 120.4(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C23 119.4(4) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C22 C23 C18 121.1(3) . . ?
C22 C23 H23 119.4 . . ?
C18 C23 H23 119.4 . . ?
C29 C24 C25 118.4(3) . . ?
C29 C24 N1 122.0(3) . . ?
C25 C24 N1 119.6(3) . . ?
C26 C25 C24 120.4(3) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C25 121.2(3) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C28 118.8(3) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 H27 120.6 . . ?
C27 C28 C29 120.9(3) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C24 C29 C28 120.1(3) . . ?
C24 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
N2 N1 C24 117.4(2) . . ?
N2 N1 C9 113.1(2) . . ?
C24 N1 C9 129.2(2) . . ?
C7 N2 N1 109.6(2) . . ?
C17 N3 C16 109.2(3) . . ?
C17 N3 H3N 127(3) . . ?
C16 N3 H3N 123(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.7(6) . . . . ?
Br1 C1 C2 C3 -176.6(3) . . . . ?
C1 C2 C3 C4 -0.5(5) . . . . ?
C2 C3 C4 C5 -1.0(5) . . . . ?
C2 C3 C4 C7 176.7(3) . . . . ?
C3 C4 C5 C6 1.4(6) . . . . ?
C7 C4 C5 C6 -176.4(4) . . . . ?
C2 C1 C6 C5 -1.3(6) . . . . ?
Br1 C1 C6 C5 177.0(3) . . . . ?
C4 C5 C6 C1 -0.2(6) . . . . ?
C5 C4 C7 N2 172.9(3) . . . . ?
C3 C4 C7 N2 -4.8(5) . . . . ?
C5 C4 C7 C8 -2.8(5) . . . . ?
C3 C4 C7 C8 179.5(3) . . . . ?
N2 C7 C8 C9 7.0(4) . . . . ?
C4 C7 C8 C9 -177.1(3) . . . . ?
C7 C8 C9 N1 -8.1(3) . . . . ?
C7 C8 C9 C10 107.4(3) . . . . ?
C7 C8 C9 C18 -126.0(3) . . . . ?
N1 C9 C10 C17 -6.4(4) . . . . ?
C18 C9 C10 C17 120.3(3) . . . . ?
C8 C9 C10 C17 -115.2(3) . . . . ?
N1 C9 C10 C11 165.1(3) . . . . ?
C18 C9 C10 C11 -68.2(4) . . . . ?
C8 C9 C10 C11 56.3(4) . . . . ?
C17 C10 C11 C12 178.9(3) . . . . ?
C9 C10 C11 C12 6.0(5) . . . . ?
C17 C10 C11 C16 0.6(3) . . . . ?
C9 C10 C11 C16 -172.3(3) . . . . ?
C16 C11 C12 C13 1.4(4) . . . . ?
C10 C11 C12 C13 -176.8(3) . . . . ?
C11 C12 C13 C14 -1.1(5) . . . . ?
C12 C13 C14 C15 0.7(5) . . . . ?
C13 C14 C15 C16 -0.6(5) . . . . ?
C14 C15 C16 N3 179.3(4) . . . . ?
C14 C15 C16 C11 1.0(5) . . . . ?
C12 C11 C16 N3 180.0(3) . . . . ?
C10 C11 C16 N3 -1.3(4) . . . . ?
C12 C11 C16 C15 -1.4(5) . . . . ?
C10 C11 C16 C15 177.3(3) . . . . ?
C11 C10 C17 N3 0.4(4) . . . . ?
C9 C10 C17 N3 173.3(3) . . . . ?
N1 C9 C18 C19 128.2(3) . . . . ?
C10 C9 C18 C19 2.5(4) . . . . ?
C8 C9 C18 C19 -121.3(3) . . . . ?
N1 C9 C18 C23 -53.1(4) . . . . ?
C10 C9 C18 C23 -178.8(3) . . . . ?
C8 C9 C18 C23 57.4(4) . . . . ?
C23 C18 C19 C20 -1.2(5) . . . . ?
C9 C18 C19 C20 177.5(3) . . . . ?
C18 C19 C20 C21 -0.4(5) . . . . ?
C19 C20 C21 C22 1.7(6) . . . . ?
C20 C21 C22 C23 -1.3(6) . . . . ?
C21 C22 C23 C18 -0.3(6) . . . . ?
C19 C18 C23 C22 1.5(5) . . . . ?
C9 C18 C23 C22 -177.2(3) . . . . ?
C29 C24 C25 C26 3.8(5) . . . . ?
N1 C24 C25 C26 -175.6(3) . . . . ?
C24 C25 C26 C27 0.3(5) . . . . ?
C25 C26 C27 C28 -3.1(5) . . . . ?
C26 C27 C28 C29 1.8(5) . . . . ?
C25 C24 C29 C28 -5.1(5) . . . . ?
N1 C24 C29 C28 174.4(3) . . . . ?
C27 C28 C29 C24 2.3(5) . . . . ?
C29 C24 N1 N2 -176.0(3) . . . . ?
C25 C24 N1 N2 3.4(4) . . . . ?
C29 C24 N1 C9 -2.9(5) . . . . ?
C25 C24 N1 C9 176.5(3) . . . . ?
C10 C9 N1 N2 -107.1(3) . . . . ?
C18 C9 N1 N2 124.9(3) . . . . ?
C8 C9 N1 N2 7.8(3) . . . . ?
C10 C9 N1 C24 79.6(4) . . . . ?
C18 C9 N1 C24 -48.4(4) . . . . ?
C8 C9 N1 C24 -165.5(3) . . . . ?
C4 C7 N2 N1 -178.3(3) . . . . ?
C8 C7 N2 N1 -2.2(4) . . . . ?
C24 N1 N2 C7 170.1(3) . . . . ?
C9 N1 N2 C7 -4.0(4) . . . . ?
C10 C17 N3 C16 -1.3(4) . . . . ?
C15 C16 N3 C17 -176.9(4) . . . . ?
C11 C16 N3 C17 1.6(4) . . . . ?

_refine_diff_density_max         0.850
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.053

